[CP2K:8282] Re: Extending BP functional to gold

[Matthias Krack]

Dear Ian

there seems to be most likely a problem in the xyz file. Unfortunately, you 
did not supply that file with your request. I suggest to check that file, 
especially the Au labels.
Independently from that issue, I would recommend to lower the EPS_DEFAULT 
value from 1.0E-10 to 1.0E-12.

Best

Matthias

On Sunday, 30 October 2016 02:35:38 UTC+2, Ian Hamilton wrote:
>
> Dear Matthias,
>
> Please let me know if I should post this problem on the google groups page 
> rather than emailing you directly.
>
> I am able to run cp2k jobs for Au3 and Au7 but when I try to run a job for 
> Au21 I get the error message:
> Unknown element for KIND <79>. This problem can be fixed     *
>  *  \___/  specifying properly elements in PDB or specifying a KIND 
> section or *
>  *    |                getting in touch with one of  the developers! 
>
> As one of the developers, can you help with this? I have attached the 
> .cp2k file.
>
> Thanks,
> Ian
>
> On Sat, Oct 22, 2016 at 1:38 AM, Matthias Krack <matth... at psi.ch 
> <javascript:>> wrote:
>
>> Hi Ian
>>
>> CP2K has only a limited number of xc functionals directly implemented and 
>> relies for the remaining ones on the libxc, because it became too 
>> cumbersome at some point to implement all new functionals. So if you build 
>> CP2K with libxc then you may use
>>
>>   &XC_FUNCTIONAL
>>    &LIBXC
>>     FUNCTIONAL XC_GGA_X_B88 XC_GGA_C_P86
>>    &END LIBXC
>>   &END XC_FUNCTIONAL
>>
>> to access the BP functional with RKS *and* UKS via the libxc interface. 
>> You should find only small numerical differences for a RKS case between the 
>> CP2K and the libxc implementation due to difference in the implementation. 
>> Therefore I would use only the libxc implementation in order to obtain 
>> consistent results for your RKS and UKS cases.
>>
>> Best regards
>>
>> Matthias
>>
>> On Friday, 21 October 2016 21:21:20 UTC+2, Ian Hamilton wrote:
>>>
>>> Dear Matthias,
>>>
>>> Thanks very much for this. I had no trouble running a job with an even 
>>> number of gold atoms 
>>> but when I tried to run a job with an odd number I got the error message 
>>> pasted below. Would it be possible to 
>>> implement the BP functional for this multiplicity 2 case?
>>>
>>> Best regards,
>>> Ian
>>>
>>> [image: Inline image 1]
>>>
>>> On Fri, Oct 21, 2016 at 1:07 PM, Matthias Krack <matth... at psi.ch> 
>>> wrote:
>>>
>>>> Hi
>>>>
>>>> the BP functional corresponds indeed to the BP86 functional.
>>>> I have created and committed an Au GTH-BP-q11 PP.
>>>> Please check and report if it is working.
>>>>
>>>> Best regards
>>>>
>>>> Matthias
>>>>
>>>>
>>>>
>>>> On Thursday, 20 October 2016 19:49:25 UTC+2, Ian Hamilton wrote:
>>>>>
>>>>> First of all, does the BP functional use the correlation functional 
>>>>> from Perdew's 1986 paper (i.e. is it identical to the BP86 functional)? 
>>>>> This functional is currently available for lighter elements but not 
>>>>> for gold. What are the prospects for extending it to gold?
>>>>>
>>>>> I have been doing CP2K calculations for gold using the 
>>>>> DZVP-MOLOPT-SR-GTH basis set and the GTH-PBE-q11 potential.
>>>>> For comparison, I would like to be able to use the 
>>>>> corresponding GTH-BP86-q11 potential.
>>>>>
>>>>> Thanks!
>>>>>
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>>>
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